N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N,4,6-trimethyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase ID: 521869
• Molecular Formular: C17H25N5O2
• Molecular Mass: 331.4127
• Monoisotopic Mass: 331.20082507
• SMILES: C1(=C(NC(=O)NC1C)C)C(=O)N(Cc1n[nH]c2c1CCCCC2)C
• Canonical SMILES: O=C1NC(C)C(=C(N1)C)C(=O)N(Cc1n[nH]c2c1CCCCC2)C
• InChI: InChI=1S/C17H25N5O2/c1-10-15(11(2)19-17(24)18-10)16(23)22(3)9-14-12-7-5-4-6-8-13(12)20-21-14/h10H,4-9H2,1-3H3,(H,20,21)(H2,18,19,24)
• InChIKey: UPCFSQHLYNJVBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N,4,6-trimethyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC Traditional name: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N,4,6-trimethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
• Synonyms: N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-N,4,6-trimethyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.703501
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.5479443
• LogD (pH = 7.4): 0.54805356
• Log P: 0.5480569
• Molar Refractivity: 93.5603 cm^3
• Polarizability: 34.642807 Å^3
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.89
• LOG S: -3.23
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 3